REMARK Name = BDB053458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.175 0.894 0.402 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.640 -0.190 1.056 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.748 -0.575 0.777 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.852 -2.019 1.275 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.175 -2.073 2.394 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.302 -1.205 1.857 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.491 1.477 -0.457 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.751 0.336 1.522 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.073 0.283 1.180 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -3.650 0.930 1.702 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.427 1.062 2.465 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.693 -0.399 0.056 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 -3.575 0.357 -1.264 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -3.353 1.743 -1.328 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.266 2.393 -2.560 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.390 1.672 -3.746 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.599 0.297 -3.704 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.697 -0.355 -2.471 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -5.123 -0.771 0.435 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -5.384 -2.044 0.976 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.675 -2.403 1.371 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.722 -1.497 1.231 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.479 -0.223 0.718 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.188 0.141 0.326 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 2.646 1.364 0.583 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 4.049 -0.352 -0.632 0.00 0.00 +0.230 C ATOM 27 N LIG 1 3.433 0.870 -0.545 0.00 0.00 -0.302 N ATOM 28 H LIG 1 3.522 1.476 -1.357 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 4.051 -1.176 0.272 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 4.745 -0.582 -1.999 0.00 0.00 +0.137 C ATOM 31 C LIG 1 5.409 -1.960 -2.030 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 6.258 0.544 -3.560 0.00 0.00 +0.101 C ATOM 33 N LIG 1 5.695 0.532 -2.218 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 6.445 0.459 -1.529 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 3.347 1.306 1.953 0.00 0.00 +0.012 C ATOM 36 C LIG 1 2.505 1.971 3.048 0.00 0.00 +0.009 C ATOM 37 C LIG 1 4.716 2.003 1.905 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 9